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BDBM50031588 CHEMBL3359181

SMILES: NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO

InChI Key: InChIKey=HFJJAVOBUVMVFQ-UHFFFAOYSA-N

Data: 37 Kd

PDB links: 6 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 37 hits for monomerid = 50031588   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 710n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 1.90n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human CA9 catalytic domain expressed in mammalian expression system assessed as intrinsic thermodynamic equilibrium constant at p...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic Anhydrase III


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 4.00E+4n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 3 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 25n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 4 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic Anhydrase VA


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 2.50E+3n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 5A at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic Anhydrase VB


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 5.60n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 5B at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 95n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 6 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 9.80n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 0.0500n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 2n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 37 degC by fluorescent thermal shi...


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 3.30n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 6.70n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of chimeric carbonic anhydrase 12 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 37 degC by fluorescent thermal sh...


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 3.60n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 0.160n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 14 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 1.10E+3n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 at pH7 and 37 degC by isothermal titration calorimetry


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 59n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 at pH7 and 37 degC by isothermal titration calorimetry


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 140n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 at pH7 and 37 degC by isothermal titration calorimetry


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a<10n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by isothermal titration calorimetry


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 7.30n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 37 degC by isothermal titration ca...


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 20n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 at pH7 and 37 degC by isothermal titration calorimetry


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 42n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by isothermal titration calorimetry


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 560n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 at pH7 and 25 degC by stopped-flow kinetic inhibition assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 29n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 at pH7 and 25 degC by stopped-flow kinetic inhibition assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a<10n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 at pH7 and 25 degC by stopped-flow kinetic inhibition assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a<5n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 25 degC by stopped-flow kinetic in...


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a<10n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 at pH7 and 25 degC by stopped-flow kinetic inhibition assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a<10n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 13 at pH7 and 25 degC by stopped-flow kinetic inhibition assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 2n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to CA7 (unknown origin) assessed as dissociation rate constant at pH 7 by SPR assay


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 7.90n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 residues) expressed in Escherichia coli BL21(DE3) assessed as dissociation...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 5.30n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to CA12 (unknown origin) assessed as dissociation rate constant at pH 7 by SPR assay


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 1.30n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human CA9 catalytic domain expressed in mammalian expression system assessed as dissociation rate constant at pH 7 by SPR assay


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 1.70n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to CA7 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 4.80n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human full length His-tagged CA2 (1 to 260 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic ...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 4.5n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to CA12 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 8.70n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human full length His-tagged CA2 (1 to 260 residues) expressed in Escherichia coli BL21(DE3) assessed as dissociation rate consta...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 2n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic th...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 60n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair